Interface IAdductFormula

All Superinterfaces:
Cloneable, ICDKObject, IMolecularFormulaSet
All Known Implementing Classes:
AdductFormula, AdductFormula, DebugAdductFormula

public interface IAdductFormula extends IMolecularFormulaSet
Class defining an adduct object in a MolecularFormula. It maintains a list of list IMolecularFormula.

Examples:

  • [C2H4O2+Na]+
Author:
miguelrojasch
Source code:
main
Belongs to CDK module:
interfaces
Keywords:
molecular formula
Created on:
2007-11-20
  • Method Details

    • getIsotopeCount

      int getIsotopeCount(IIsotope isotope)
      Checks a set of Nodes for the occurrence of the isotope in the adduct formula from a particular isotope. It returns 0 if the does not exist.
      Parameters:
      isotope - The IIsotope to look for
      Returns:
      The occurrence of this isotope in this adduct
      See Also:
    • getIsotopeCount

      int getIsotopeCount()
      Checks a set of Nodes for the number of different isotopes in the adduct formula.
      Returns:
      The the number of different isotopes in this adduct formula
      See Also:
    • isotopes

      Iterable<IIsotope> isotopes()
      Returns an Iterator for looping over all isotopes in this adduct formula.
      Returns:
      An Iterator with the isotopes in this adduct formula
    • getCharge

      Integer getCharge()
      Returns the partial charge of this Adduct. If the charge has not been set the return value is Double.NaN.
      Returns:
      the charge of this Adduct
      See Also:
    • contains

      boolean contains(IIsotope isotope)
      True, if the AdductFormula contains the given IIsotope object.
      Parameters:
      isotope - The IIsotope this AdductFormula is searched for
      Returns:
      True, if the AdductFormula contains the given isotope object
    • setCharge

      void setCharge(Integer charge)
      Sets the partial charge of this adduct formula.
      Parameters:
      charge - The partial charge
      See Also:
    • clone

      Clones this IAdductFormula object and its content.
      Specified by:
      clone in interface IMolecularFormulaSet
      Returns:
      The cloned object
      Throws:
      CloneNotSupportedException